2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid

C15H18FNO4 — CID 169467747

IUPAC2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-4-5-10-6-7-11(13(18)19)12(16)9-10/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyMFZPEQGZSSNISD-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.06
Rot. Bonds4

About 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid (PubChem CID 169467747) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
PubChem CID169467747
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-4-5-10-6-7-11(13(18)19)12(16)9-10/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyMFZPEQGZSSNISD-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
CID 169467897
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
tert-butyl N-[4-(3-acetamidoprop-1-enyl)-2-fluorophenyl]carbamate
CID 169466457
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid (CID 169467747) is 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid is CC(C)(C)OC(=O)NCC=Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The InChIKey is MFZPEQGZSSNISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-4-5-10-6-7-11(13(18)19)12(16)9-10/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid has a molecular weight of 295.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 169467747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).